Molecule card · MolClass #44184
859536
859536: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 859536Mitochondrial Fusion · compound_name
- MolClass ID
- 44184
- InChIKey
- NOCNRKJPOGEDEK-UHFFFAOYSA-N
- Canonical SMILES
- COC3(N=C(NC(=O)Nc1ccccc1)C4(C#N)(C(c2ccccc2)C34(C#N)))(OC)
- Standard InChI
- InChI=1S/C22H19N5O3/c1-29-22(30-2)21(14-24)17(15-9-5-3-6-10-15)20(21,13-23)18(27-22)26-19(28)25-16-11-7-4-8-12-16/h3-12,17H,1-2H3,(H2,25,26,27,28)
- Stored Murcko scaffold
- N1=C(N[CH]Nc2ccccc2)C3C(c4ccccc4)C3C1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.685
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 859536